The theory of Karplus and Fraenkel is employed to analyze the effect of on-site π-σ electron Coulombic interactions in determining the 13C and 1H hyperfine interaction tensors for polyacetylene. Relative signs of hyperfine tensors have been determined by electron-nuclear-nuclear triple resonance experiments; theoretical analysis permits the absolute signs of all tensor elements to be unambiguously assigned. Moreover, it is shown that a 13C and 1H tensor can be self-consistently associated pairwise with a given unpaired spin density at carbon.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry